1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea

C12H22F4N4O2 — CID 90212651

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](COCC(F)(F)F)N(C[C@@H](F)CN)C1
InChIInChI=1S/C12H22F4N4O2/c1-18-11(21)19-9-2-10(6-22-7-12(14,15)16)20(5-9)4-8(13)3-17/h8-10H,2-7,17H2,1H3,(H2,18,19,21)/t8-,9+,10-/m0/s1
InChIKeyDWDJCOFXUOFVBX-AEJSXWLSSA-N
MW330.33 g/mol
LogP0.23
Rot. Bonds7

About 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea (PubChem CID 90212651) has the molecular formula C12H22F4N4O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
PubChem CID90212651
Molecular FormulaC12H22F4N4O2
Molecular Weight330.33 g/mol
Exact Mass330.17
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](COCC(F)(F)F)N(C[C@@H](F)CN)C1
InChIInChI=1S/C12H22F4N4O2/c1-18-11(21)19-9-2-10(6-22-7-12(14,15)16)20(5-9)4-8(13)3-17/h8-10H,2-7,17H2,1H3,(H2,18,19,21)/t8-,9+,10-/m0/s1
InChIKeyDWDJCOFXUOFVBX-AEJSXWLSSA-N
XLogP0.23
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492915
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492917
1-[(3R,5R)-1-[(2S)-3-amino-2-methylpropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492918
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492919
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492921
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89494764
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89495126
1-[(3R,5R)-1-[(2S)-3-amino-2-methylpropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89495148
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89495169
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89495171
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 90210459
1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea
CID 118591653

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea (CID 90212651) is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea is CNC(=O)N[C@@H]1C[C@@H](COCC(F)(F)F)N(C[C@@H](F)CN)C1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea?
The InChIKey is DWDJCOFXUOFVBX-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H22F4N4O2/c1-18-11(21)19-9-2-10(6-22-7-12(14,15)16)20(5-9)4-8(13)3-17/h8-10H,2-7,17H2,1H3,(H2,18,19,21)/t8-,9+,10-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea has a molecular weight of 330.33 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 90212651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).